GENERAL INFO

Title: 000241045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.582440316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2931 1.5547 0.4392 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3244 -82.5476 -89.6928 7.2638 5.0468 -4.4112

JOB |

Energies

Energy Value Units
SCF Done: -998.582440352 Eh
Zero-point correction 0.207746 Eh
Thermal correction to Energy 0.221170 Eh
Thermal correction to Enthalpy 0.222114 Eh
Thermal correction to Gibbs Free Energy 0.166274 Eh
Sum of electronic and zero-point Energies -998.374695 Eh
Sum of electronic and thermal Energies -998.361271 Eh
Sum of electronic and thermal Enthalpies -998.360326 Eh
Sum of electronic and thermal Free Energies -998.416166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9228 -2.2061 0.2096 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2795 -85.2631 -83.6046 9.5380 -1.1716 3.4076

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